2331
  -OEChem-06042102303D

 16 16  0     0  0  0  0  0  0999 V2000
    2.3803   -1.1311   -0.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    1.1615    0.0025 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3007   -0.0255    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    1.1971   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224   -1.2184    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7653    1.2271   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170   -1.1884    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4884    0.0343   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7546   -0.0565    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247    2.1605   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776   -2.1834    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894    2.1785   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3805   -2.1169    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5742    0.0575   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004    2.0781    0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4437    1.1668   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2331

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.15
11 0.15
12 0.15
13 0.15
14 0.15
15 0.37
16 0.37
2 -0.8
3 0.09
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 donor
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000091B00000001

> <PUBCHEM_MMFF94_ENERGY>
25.7631

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18266731566259163769
12897270 3 18339082695663334116
14325111 11 18410856538386687553
16714656 1 18410575080642411743
16945 1 18266458707018529543
18185500 45 18265052624867384935
19973954 147 18411421700185027752
21040471 1 18338797793234142821
23552423 10 18260831505323611238
2748010 2 18410575084700002359
29004967 10 18262522627063137507
369184 2 18411135835735669539
5084963 1 18272084942272018361

> <PUBCHEM_SHAPE_MULTIPOLES>
174.37
3.48
1.51
0.6
1.01
0.02
0
0.04
0
-0.12
0
-0.05
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
364.39

> <PUBCHEM_SHAPE_VOLUME>
98.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
